GENERAL INFO

Title: /CO2_hydrogenation_pathway CHOO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485124
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4Mo6O22Pt
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2226.25192880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4795 0.0132 0.5413 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.3062 -367.6069 -323.5302 -3.4721 6.6251 5.5308

JOB |

Energies

Energy Value Units
SCF Done: -2226.25192880 Eh
Zero-point correction 0.125386 Eh
Thermal correction to Energy 0.164614 Eh
Thermal correction to Enthalpy 0.165558 Eh
Thermal correction to Gibbs Free Energy 0.050867 Eh
Sum of electronic and zero-point Energies -2226.126543 Eh
Sum of electronic and thermal Energies -2226.087315 Eh
Sum of electronic and thermal Enthalpies -2226.086370 Eh
Sum of electronic and thermal Free Energies -2226.201062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4794 0.0132 0.5413 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.3062 -367.6067 -323.5302 -3.4721 6.6250 5.5308

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